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1,2,11,12-Tetrahydroxy-16-oxo-11,20-epoxypicras-3-en-15-yl 2-hydroxy-2-methylbutanoate
CCC(C)(C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(C=C5C)O)O)C)OC1=O)O)O)C)O
InChI=1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3
LZKVXMYVBSNXER-UHFFFAOYSA-N
Date of deprecation: 14:08, Jul 4, 2016 Reason for deprecation: Deprecate record: no defined stereochemistry
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.08 (Adapted Stein & Brown method) Melting Pt (deg C): 283.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-019 (Modified Grain method) Subcooled liquid VP: 1.55E-016 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6270 log Kow used: -1.08 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1800 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996); less than Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0084e+005 mg/L Wat Sol (Exper. database match) = 1800.00 Exper. Ref: MERCK INDEX (1996); less than ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.251E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.08 (KowWin est) Log Kaw used: -12.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2526 Biowin2 (Non-Linear Model) : 0.0546 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0050 (months ) Biowin4 (Primary Survey Model) : 3.3541 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8868 Biowin6 (MITI Non-Linear Model): 0.0722 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3465 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.07E-014 Pa (1.55E-016 mm Hg) Log Koa (Koawin est ): 11.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+008 Octanol/air (Koa) model: 0.109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.9913 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.764 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 200.6 Log Koc: 2.302 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.08 (estimated) Volatilization from Water: Henry LC: 4.57E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.855E+011 hours (1.19E+010 days) Half-Life from Model Lake : 3.114E+012 hours (1.298E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0293 0.451 1000 Water 55.9 1.44e+003 1000 Soil 43.9 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 720 hr
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